MMsINC Database Search


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MMsINC code: MMs01809004

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C)c1ccccc1C(Oc1cc2c([nH]c(C)c2C(OC)=O)cc1)=O

InChI:

InChI=1/C19H17NO5/c1-11-17(19(22)24-3)14-10-12(8-9-15(14)20-11)25-18(21)13-6-4-5-7-16(13)23-2/h4-10,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.58 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.53434	SlogP: 3.49072	Reactive groups: 0

Topological Properties
Globularity: 0.113118	Sterimol/B1: 4.22168	Sterimol/B2: 5.33053	Sterimol/B3: 5.40079
Sterimol/B4: 5.75317	Sterimol/L: 16.4093

Surface and Volume Properties
Accessible surface: 610.038	Positive charged surface: 399.648	Negative charged surface: 204.523	Volume: 315.625
Hydrophobic surface: 516.009	Hydrophilic surface: 94.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.